CID 6435940

114496-29-6

Structural Information

Molecular Formula
C21H17IN4O2
SMILES
CCC1=NC2=C(C=C(C=C2)I)C(=O)N1N3C(=N/C(=C/C4=CC=CC=C4)/C3=O)C
InChI
InChI=1S/C21H17IN4O2/c1-3-19-24-17-10-9-15(22)12-16(17)20(27)26(19)25-13(2)23-18(21(25)28)11-14-7-5-4-6-8-14/h4-12H,3H2,1-2H3/b18-11+
InChIKey
WMFKJTREMKTBRK-WOJGMQOQSA-N
Compound name
3-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]-2-ethyl-6-iodoquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.0396 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.04688 202.9
[M+Na]+ 507.02882 211.6
[M+NH4]+ 502.07342 204.5
[M+K]+ 523.00276 208.0
[M-H]- 483.03232 200.7
[M+Na-2H]- 505.01427 197.2
[M]+ 484.03905 202.5
[M]- 484.04015 202.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.